5-(2-cyclopentylethyl)-2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one

C24H27FN2O4 — CID 71098011

IUPAC5-(2-cyclopentylethyl)-2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one
SMILESCOc1ccc(COc2nc(C(C)F)nc3oc(=O)cc(CCC4CCCC4)c23)cc1
InChIInChI=1S/C24H27FN2O4/c1-15(25)22-26-23(30-14-17-8-11-19(29-2)12-9-17)21-18(10-7-16-5-3-4-6-16)13-20(28)31-24(21)27-22/h8-9,11-13,15-16H,3-7,10,14H2,1-2H3
InChIKeyPAMFXQDMLAXPIG-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.32
Rot. Bonds8

About 5-(2-cyclopentylethyl)-2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one

5-(2-cyclopentylethyl)-2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one (PubChem CID 71098011) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is 5-(2-cyclopentylethyl)-2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2-cyclopentylethyl)-2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one
PubChem CID71098011
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name5-(2-cyclopentylethyl)-2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one
SMILESCOc1ccc(COc2nc(C(C)F)nc3oc(=O)cc(CCC4CCCC4)c23)cc1
InChIInChI=1S/C24H27FN2O4/c1-15(25)22-26-23(30-14-17-8-11-19(29-2)12-9-17)21-18(10-7-16-5-3-4-6-16)13-20(28)31-24(21)27-22/h8-9,11-13,15-16H,3-7,10,14H2,1-2H3
InChIKeyPAMFXQDMLAXPIG-UHFFFAOYSA-N
XLogP5.32
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopentylethyl)-2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one?
The IUPAC name of 5-(2-cyclopentylethyl)-2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one (CID 71098011) is 5-(2-cyclopentylethyl)-2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-(2-cyclopentylethyl)-2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one?
The canonical SMILES for 5-(2-cyclopentylethyl)-2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one is COc1ccc(COc2nc(C(C)F)nc3oc(=O)cc(CCC4CCCC4)c23)cc1.
What is the InChIKey of 5-(2-cyclopentylethyl)-2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one?
The InChIKey is PAMFXQDMLAXPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-15(25)22-26-23(30-14-17-8-11-19(29-2)12-9-17)21-18(10-7-16-5-3-4-6-16)13-20(28)31-24(21)27-22/h8-9,11-13,15-16H,3-7,10,14H2,1-2H3.
What are the key properties of 5-(2-cyclopentylethyl)-2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one?
5-(2-cyclopentylethyl)-2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one has a molecular weight of 426.49 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopentylethyl)-2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71098011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).